3-amino-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 116801
• Molecular Formular: C16H11F3N2O3
• Molecular Mass: 336.2653496
• Monoisotopic Mass: 336.07217688
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1oc2c(c1N)cccc2)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H11F3N2O3/c17-16(18,19)24-10-7-5-9(6-8-10)21-15(22)14-13(20)11-3-1-2-4-12(11)23-14/h1-8H,20H2,(H,21,22)
• InChIKey: ZKTPZMGXZXVKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-amino-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
• Synonyms: 3-amino-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD11986870
• PubChem SID: 162101607
• PubChem CID: 33679197

CALCULATED PROPERTIES

• Acid pKa: 10.725428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.396438
• LogD (pH = 7.4): 4.396246
• Log P: 4.396441
• Molar Refractivity: 78.0808 cm^3
• Polarizability: 30.24902 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.62976

Product Information

• Purity: 95+%